瑞典皇家工学院Levente Vitos关于第一性原理计算的专家讲座

Plasticity of austenitic steels from quantum mechanical modeling

主讲人 : Levente Vitos

Thanks to the impressive developments within the DFT (Density Functional Theory)  d methods, numerical solvers and computational power during the last few decades, modern materials research receives increasing support from first-principles materials modeling. Such approach gives fundamental understanding, offers efficient pre-screening against various degrees of freedom and provides information where experimental assessments are not feasible. Today the ab initio theory-aided materials assay finds its way in almost all areas of advanced materials design and characterization.

Due to the complexity of the problem, for a long time DFT modeling was practically missing within the exciting field of multicomponent alloys such as stainless steels. Starting from the early 2000s, we made a series of attempts to fill this gap and extend the scope of ab initio modeling to high-technology alloys. In my seminar, I will overview the pioneering applications of alloy theory in the case of steels, and point out the main known and hidden challenges associated with such efforts. Our recent progress in predicting the mechanical properties from first-principles theory will be demonstrated for paramagnetic Fe and austenitic stainless steels. Special emphasis will be placed on plastic deformation and intrinsic energy barriers. Finally, I will briefly discuss the possibility of  stable twinning in some special multicomponent alloys.

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主讲人简介：

瑞典皇家工学院教授Levente Vitos在第一原理密度泛函理论及其应用方面开展了系统的研究工作。主要成就包括：在密度泛函理论方面，发展了Muffin-tin方法中的全电荷技术及金属表面的能量泛函，编写了EMTO-CPA软件包，解决了复杂无序合金的精确第一原理计算这一难题，这一软件包已被15个国家300余个研究者广泛使用；在密度泛函理论的应用方面，通过第一原理计算建立了钢的表面能及表面各相异性数据库、过渡族金属表面应力数据库，不锈钢成分-性能图谱以及不锈钢、高熵合金塑性变形理论预测模型，预测出在地核压力及温度下多种矿物的稳定相等。Vitos教授的研究结果为工业界广泛采用，与瑞典、芬兰及其它国际公司的研发部门建立了良好的合作关系。

Levente Vitos教授目前在国际高水平SCI期刊上发表学术论文381篇，其中包括Nature 1篇、Science 1篇、Nature Materials 2篇、PNAS 2篇、Scientific Reports 5篇、Physical Review Letters 8篇、Physical Review 114 篇、Applied Physics Letters 13篇、Acta Materialia 8篇、Surface Science 9篇。SCI论文总引用次数9933次，H指数48。另外，Vitos教授还独立撰写了一本专著《Computational Quantum Mechanics for Materials Engineers: The EMTO method and applications》(Springer, London, 2007)，该书被引用360余次。Levente Vitos教授作邀请报告近80余次，应邀主持国际会议30余次。